data_global _chemical_name_mineral 'Rutile' loop_ _publ_author_name 'Meagher E P' 'Lager G A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 17 _journal_year 1979 _journal_page_first 77 _journal_page_last 85 _publ_section_title ; Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the crystal structure of rutile and brookite at high temperature Sample at 600 degrees C ; _database_code_amcsd 0005166 _chemical_formula_sum 'Ti O2' _cell_length_a 4.616 _cell_length_b 4.616 _cell_length_c 2.977 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 63.432 _exptl_crystal_density_diffrn 4.182 _symmetry_space_group_name_H-M 'P 42/m n m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2+x,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-z' '1/2-y,1/2+x,1/2-z' '1/2+y,1/2-x,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti 0.00000 0.00000 0.00000 0.01659 O 0.30450 0.30450 0.00000 0.01634 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ti 0.01986 0.01986 0.01006 -0.00011 0.00000 0.00000 O 0.01911 0.01911 0.01091 -0.00313 0.00000 0.00000